Molecular Descriptors in QSAR/QSPR / Edition 1

by Mati Karelson

Overview

Molecular descriptors are mathematical values that describe the structure or shape of molecules, helping predict the activity and properties of molecules in complex experiments. This book describes the equations known as QSAR (quantitative structure-activity relationships) and QSPR (quantitative structure-property relationships), showing how they can be used productively in a wide range of industries.

Product Details

ISBN-13:	9780471351689
Publisher:	Wiley
Publication date:	02/24/2000
Edition description:	BK&CD-ROM
Pages:	448
Product dimensions:	6.45(w) x 9.55(h) x 1.20(d)

About the Author

Mati Karelson is the author of Molecular Descriptors in QSAR/QSPR , published by Wiley.

Table of Contents

Empirical Molecular Descriptors.

Theoretical Molecular Descriptors.

Methods for the Development of QSAR/QSPR.

Appendix.

Index.

Editorial Reviews

"This text for academic and industrial chemists covers empirical and molecular descriptors, and methods for QSAR/QSPR development." (SciTech Book News, Vol. 24, No. 4, December 2000)

From the Publisher

This text for academic and industrial chemists covers empirical and molecular descriptors, and methods for QSAR/QSPR development.

SciTech Book News

With sophisticated quantum theory-derived methods, even the most powerful computers in the foreseeable future cannot precisely predict the molecular transformations in complex real-life systems such as the pharmaceutical activity of compounds, processes in chemical reactors, and the degradation of environmental pollutants. Developed as an alternative approximation methodology, equations for the quantitative structure-activity/ property relationships (QSAR/QSPR) have been successfully applied, e.g., in computer- assisted drug design. This text for academic and industrial chemists covers empirical and molecular descriptors, and methods for QSAR/QSPR development. Appends specifications on the bundled software, which consists of three modules for Windows, Solaris 2.6, and AIX 4.2 systems: a database on empirical structural descriptors for molecular fragments, a program for calculating theoretical molecular descriptors, and a program for developing linear QSAR/QSPR models. Karelson is in the chemistry department at the U. of Tartu, Estonia. Annotation c. Book News, Inc., Portland, OR (booknews.com)

Booknews